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MAYBRIDGE-ZINC00131806

MMsINC code: MMs02137491

Type: Neutral
Formula: C12H8N4O3
SMILES:   O(c1n[nH]c2c1cccc2)c1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N4O3/c17-16(18)8-5-6-11(13-7-8)19-12-9-3-1-2-4-10(9)14-15-12/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.221 g/mol  logS: -3.60492  SlogP: 2.6584  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.30207e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09952  Sterimol/B3: 2.88788
  Sterimol/B4: 5.44631  Sterimol/L: 15.7409 
 
 Surface and Volume Properties
  Accessible surface: 457.333  Positive charged surface: 231.764  Negative charged surface: 219.725  Volume: 217.75
  Hydrophobic surface: 302.179  Hydrophilic surface: 155.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.